(4R)-N-(1-benzylpiperidin-4-yl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamide

• ChemBase ID: 226375
• Molecular Formular: C36H56N2O4
• Molecular Mass: 580.84084
• Monoisotopic Mass: 580.42400828
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](C[C@H]3O)C[C@@H](CC4)O)C)C[C@@H]1O)CC[C@@H]2[C@@H](CCC(=O)NC1CCN(Cc2ccccc2)CC1)C)C
• Canonical SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)NC1CCN(CC1)Cc1ccccc1)C)C)O)C
• InChI: InChI=1S/C36H56N2O4/c1-23(9-12-33(42)37-26-14-17-38(18-15-26)22-24-7-5-4-6-8-24)28-10-11-29-34-30(21-32(41)36(28,29)3)35(2)16-13-27(39)19-25(35)20-31(34)40/h4-8,23,25-32,34,39-41H,9-22H2,1-3H3,(H,37,42)/t23-,25+,27-,28-,29+,30+,31-,32+,34+,35+,36-/m1/s1
• InChIKey: BBUYYEWFMUTOCX-XHQCMKAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-N-(1-benzylpiperidin-4-yl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide
• IUPAC Traditional name: (4R)-N-(1-benzylpiperidin-4-yl)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]pentanamide

Database IDs

• PubChem SID: 164282285
• PubChem CID: 71692316

CALCULATED PROPERTIES

• Acid pKa: 15.801008
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.6757149
• LogD (pH = 7.4): 2.4001963
• Log P: 3.6505072
• Molar Refractivity: 167.5719 cm^3
• Polarizability: 66.52607 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds